# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr2 # composition = CrFe2 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 -7.049782932e+02 0.92 -6.541334738e+02 0.94 -6.093362749e+02 0.96 -5.699237447e+02 0.98 -5.336646997e+02 1.00 -4.989993095e+02 1.02 -4.660094089e+02 1.04 -4.355979321e+02 1.06 -4.078718446e+02 1.08 -3.822185845e+02 1.10 -3.582975146e+02 1.12 -3.362836488e+02 1.14 -3.163704836e+02 1.16 -2.983892377e+02 1.18 -2.816533347e+02 1.20 -2.653144344e+02 1.22 -2.490925262e+02 1.24 -2.333853482e+02 1.26 -2.187271091e+02 1.28 -2.053705737e+02 1.30 -1.931787313e+02 1.32 -1.819115697e+02 1.34 -1.713306044e+02 1.36 -1.611175815e+02 1.38 -1.509867657e+02 1.40 -1.408662392e+02 1.42 -1.308779901e+02 1.44 -1.211624028e+02 1.46 -1.117427835e+02 1.48 -1.025609544e+02 1.50 -9.360312348e+01 1.52 -8.488477419e+01 1.54 -7.644258145e+01 1.56 -6.839290579e+01 1.58 -6.093244157e+01 1.60 -5.418668679e+01 1.62 -4.809305581e+01 1.64 -4.249464014e+01 1.66 -3.728013718e+01 1.68 -3.240133942e+01 1.70 -2.780041840e+01 1.72 -2.338378105e+01 1.74 -1.905484607e+01 1.76 -1.486480260e+01 1.78 -1.108378187e+01 1.80 -7.830394917e+00 1.82 -5.364294049e+00 1.84 -3.562981436e+00 1.86 -2.294550996e+00 1.88 -1.458368997e+00 1.90 -9.667344785e-01 1.92 -7.324975486e-01 1.94 -6.727935547e-01 1.96 -7.174350160e-01 1.98 -8.154156140e-01 2.00 -9.483857532e-01 2.02 -1.135275203e+00 2.04 -1.384849668e+00 2.06 -1.670167393e+00 2.08 -1.959155076e+00 2.10 -2.225433467e+00 2.12 -2.454685843e+00 2.14 -2.650446520e+00 2.16 -2.819311188e+00 2.18 -2.965258212e+00 2.20 -3.089939744e+00 2.22 -3.194382298e+00 2.24 -3.280699627e+00 2.26 -3.350709319e+00 2.28 -3.406007665e+00 2.30 -3.448006202e+00 2.32 -3.477815360e+00 2.34 -3.496436807e+00 2.36 -3.504820381e+00 2.38 -3.503882838e+00 2.40 -3.494674773e+00 2.42 -3.478519825e+00 2.44 -3.456815800e+00 2.46 -3.430955860e+00 2.48 -3.402304207e+00 2.50 -3.372216145e+00 2.52 -3.341686169e+00 2.54 -3.311351760e+00 2.56 -3.281912496e+00 2.58 -3.254085014e+00 2.60 -3.228567142e+00 2.62 -3.205962446e+00 2.64 -3.186638872e+00 2.66 -3.170635470e+00 2.68 -3.157508546e+00 2.70 -3.146419152e+00 2.72 -3.136360033e+00 2.74 -3.125394999e+00 2.76 -3.110817466e+00 2.78 -3.091008727e+00 2.80 -3.064716035e+00 2.82 -3.030663479e+00 2.84 -2.987174539e+00 2.86 -2.931960510e+00 2.88 -2.862092988e+00 2.90 -2.774155406e+00 2.92 -2.664502991e+00 2.94 -2.529595656e+00 2.96 -2.366028836e+00 2.98 -2.170449960e+00 3.00 -1.939506514e+00 3.02 -1.669789365e+00 3.04 -1.358026046e+00 3.06 -1.006453414e+00 3.08 -6.233723055e-01 3.10 -2.176018586e-01 3.12 2.016076345e-01 3.14 6.244396492e-01 3.16 1.040414064e+00 3.18 1.438420197e+00 3.20 1.807222790e+00 3.22 2.135335605e+00 3.24 2.411973998e+00 3.26 2.628793458e+00 3.28 2.781600790e+00 3.30 2.871736103e+00 3.32 2.906405206e+00 3.34 2.897469148e+00 3.36 2.858854306e+00 3.38 2.803550389e+00 3.40 2.741471477e+00 3.42 2.678752062e+00 3.44 2.618209809e+00 3.46 2.560496289e+00 3.48 2.505290816e+00 3.50 2.452180375e+00 3.52 2.401142000e+00 3.54 2.352689364e+00 3.56 2.307769248e+00 3.58 2.267239490e+00 3.60 2.231416431e+00 3.62 2.200409507e+00 3.64 2.174185911e+00 3.66 2.152610972e+00 3.68 2.135445955e+00 3.70 2.122358099e+00 3.72 2.112936617e+00 3.74 2.106706664e+00 3.76 2.103144287e+00 3.78 2.101686141e+00 3.80 2.101741204e+00 3.82 2.102697567e+00 3.84 2.103929635e+00 3.86 2.104825217e+00 3.88 2.104975850e+00 3.90 2.104073836e+00 3.92 2.101808967e+00 3.94 2.097962754e+00 3.96 2.092486787e+00 3.98 2.085345848e+00 4.00 2.076496784e+00 4.02 2.065890335e+00 4.04 2.053468097e+00 4.06 2.039162902e+00 4.08 2.022896696e+00 4.10 2.004579734e+00 4.12 1.984109092e+00 4.14 1.961348033e+00 4.16 1.936112713e+00 4.18 1.908198920e+00 4.20 1.877379517e+00 4.22 1.843397293e+00 4.24 1.805967599e+00 4.26 1.764778603e+00 4.28 1.719490213e+00 4.30 1.669732908e+00 4.32 1.615107239e+00 4.34 1.555185272e+00 4.36 1.489512395e+00 4.38 1.417615868e+00 4.40 1.339014396e+00 4.42 1.253235211e+00 4.44 1.159838390e+00 4.46 1.058451003e+00 4.48 9.488137399e-01 4.50 8.308384949e-01 4.52 7.047037977e-01 4.54 5.711105319e-01 4.56 4.312232176e-01 4.58 2.866928535e-01 4.60 1.397150012e-01 4.62 -7.043783853e-03 4.64 -1.453286537e-01 4.66 -2.566982158e-01 4.68 -3.294467154e-01 4.70 -3.615636871e-01 4.72 -3.593758586e-01 4.74 -3.344058318e-01 4.76 -2.995518445e-01 4.78 -2.658281912e-01 4.80 -2.404834841e-01 4.82 -2.266541108e-01 4.84 -2.241810038e-01 4.86 -2.309116796e-01 4.88 -2.439292608e-01 4.90 -2.604282325e-01 4.92 -2.781675244e-01 4.94 -2.955923640e-01 4.96 -3.117540372e-01 4.98 -3.261480203e-01 5.00 -3.385365850e-01 5.02 -3.487999087e-01 5.04 -3.568264896e-01 5.06 -3.624394269e-01 5.08 -3.654611398e-01 5.10 -3.657569797e-01 5.12 -3.632397329e-01 5.14 -3.578734984e-01 5.16 -3.496780970e-01 5.18 -3.387337471e-01 5.20 -3.251855896e-01 5.22 -3.092427138e-01 5.24 -2.911517014e-01 5.26 -2.712027755e-01 5.28 -2.497386706e-01 5.30 -2.271544452e-01 5.32 -2.038906740e-01 5.34 -1.804211238e-01 5.36 -1.572336838e-01 5.38 -1.348067501e-01 5.40 -1.135825819e-01 5.42 -9.394061821e-02 5.44 -7.617651651e-02 5.46 -6.048649254e-02 5.48 -4.696282975e-02 5.50 -3.559681863e-02 5.52 -2.629147125e-02 5.54 -1.887981213e-02 5.56 -1.314433013e-02 5.58 -8.841125589e-03 5.60 -5.718846582e-03 5.62 -3.536734163e-03 5.64 -2.075179484e-03 5.66 -1.143215540e-03 5.68 -5.829804522e-04 5.70 -2.697680988e-04 5.72 -1.097651875e-04 5.74 -3.709188335e-05 5.76 -9.462153400e-06 5.78 -1.269640647e-06 5.80 -4.961102495e-09 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00